IIT Kanpur. Message from the Chair. Academic Programs. Index. Teaching and Courses. Research Opportunities. Faculty Profiles. Past and Present Heads

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2 IIT Kanpur Message from the Chair Index Academic Programs Teaching and Courses Research Opportunities Faculty Profiles Past and Present Heads Matrix of Faculty Interests Facilities Directions for Visitors

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4 IIT Kanpur Indian Institute of Technology Kanpur is engaged in carrying out original research of significance and technology development at the cutting edge. It imparts training to students so that they become competent and motivated engineers and scientists. The institute celebrates freedom of thought, cultivates vision and encourages growth, but also inculcates human values and concern for the environment and the society. The institute provides a wealth of resources in terms of both equipment and expertise. Our highly specialized laboratories, state-ofthe-art design and testing facilities, advanced computing platform, and perhaps the best technical library in India can be shared to mutual benefit. The institute is open to establishing new partnerships with industry leaders and scholars of repute, cutting across all borders and barriers. The institute has now a total of 14 academic departments and five Inter-Disciplinary Programs (IDPs). The Act of Parliament was passed in 1959 and IITK was established as a society in November, During the first ten years of its existence, IIT Kanpur benefited from the Kanpur Indo-American Program (KIAP), where a consortium of nine US universities namely M.I.T, University of California at Berkeley, California Institute of Technology, Princeton University, Carnegie Mellon University, University of Michigan, The Ohio State University, Case Western Reserve University, and Purdue University helped to set up the research laboratories and academic programs. It is said to be the largest ever academic assistance program supported by the U.S.A. Such close interaction brought fresh air, new ideas and novel thoughts into the academic programs and academic administration. RR IIT Kanpur

5 Message from the Chair The Department of Chemistry at the Indian Institute of Technology Kanpur is one of the premier teaching and research departments in the country. The department started its journey in early nineteen sixties under the leadership of Professor C.N.R. Rao and maintained vigorous momentum under a galaxy of exceptionally gifted faculty members over these years. Altogether, they propelled the department forward and put it firmly on the path of excellence in modern chemistry teaching and research. Over the years, the department has been able to maintain a steady growth by not only increasing visibility in academics, but also by leading in the chemical sciences research landscape in India. This has been made possible by the collective efforts of dedicated faculty members, motivated students and committed supporting staff. Since its inception, the department has attracted world class faculty members, who are involved in all major areas of chemistry research. Several of our faculty members are also engaged in inter-disciplinary research spanning fields such as biology, physics and materials science. We offer a challenging environment for teaching and research in order to inculcate excellent working relationships with undergraduate and graduate students. The department has several state-of-the-art instruments to support cutting-edge research activities. Moreover, we have access to the excellent facilities in other departments and centers across the Institute. The Institute also provides other infrastructural support in various forms, such as central machine shop, glass-blowing section, central library and high-performance computing facility. Together, they support all research missions of the department. For the last several decades, the department of chemistry has been a role model for academic programs throughout the country. This is due to the quality education imparted to the students at both undergraduate and postgraduate levels and excellent student-teacher relations. The accomplishments of our alumni reflect the high quality training imparted during their sojourn here, as many of them occupy prominent positions in academia and industry all over the world. Our faculty members have been recognized nationally and internationally for their excellent contributions to research and teaching. As India progresses towards becoming a global power, aspirations of the society as well as demands of the industry are undergoing significant changes. Keeping these in perspective, the department is committed, with active support from the Institute as well as various funding agencies, to be at the forefront of exciting changes through high quality teaching and research Prof. Sandeep Verma Head, Department of Chemistry IIT Kanpur Message from the Chair RR

6 Academic Programs The academic programs and teaching profile of the department are designed to cater to the diverse needs of the institute student community. Whether it is for a doctoral student seeking knowledge at the forefront of modern research, or a master student seeking to establish the fundamentals, or an undergraduate student of another department seeking to broaden his/her horizons, the Chemistry department offers suitable courses and programs to meet the needs. The department runs Undergraduate, Masters and Doctoral programs along the lines of the premier academic institutions of the world. In addition, it also offers masters, dual majors and minors to students of other departments. Undergraduate Programs Bachelor of Science The department runs a 4-year Bachelor of Science (B. Sc.) program admitting students who have completed their high-school/intermediate college. Admission to the program is through the highly-competitive nationwide examination, referred to as the Joint Entrance Examination (JEE). The B.Sc. program is very flexible and allows students to opt for courses according to their needs. There is a compulsory component of the program that includes basic courses in chemistry, mathematics, physics, life-sciences, humanities and social sciences. Other courses include electives in chemistry and open electives offered by other departments. Interested students can also take up research projects as part of their curriculum and also have the option of spending an additional year to earn a Masters degree. The students graduating from this program are well-equipped to further their career ambitions in higher studies, industries, management or public service sectors. offers minors in Inorganic, Organic and Physical chemistry. Additionally, students from other departments can opt for a dual-major by taking a required set of courses during their undergraduate studies. Master of Science The department runs a Master of Science program for students who have completed their bachelors degree in chemistry elsewhere. These students enter through a national-level examination called the Joint Admission Test to M.Sc. (JAM). The students take a combination of compulsory and elective courses and are required to carry out research work as part of their curriculum. Most of these students opt for higher studies in chemistry at many of the top institutions worldwide. Minors and Dual-majors Undergraduate students in other departments of IIT Kanpur can take a set of chemistry courses and obtain minor degrees. Currently, the chemistry department Doctoral Program The doctoral program of the chemistry department has over 250 students working with various research groups. The students are considered for this program once they clear either of the two nation-wide qualifying examinations post M.Sc. They are admitted in after a rigorous interview by a selection committee which is normally held twice a year. Typically, the students complete the doctoral program in about 5 years and are absorbed in industry, academia or post-doctoral research elsewhere. Academic Programs

7 Teaching and Courses The Chemistry department is strongly committed to good teaching practices like a healthy teacher-student ratio, adequate teaching and laboratory assistantship, regular conduct of classes, continuous evaluation and a transparent system of grading. Types of Courses Core courses A general chemistry classroom course and a general chemistry laboratory course are taught for all undergraduate students of IIT Kanpur. Chemistry option courses These are optional courses offered to undergraduate students from different streams to give them an exposure to particular topics in chemistry. Departmental compulsory courses The curricula for the B.Sc., M.Sc. and Ph.D. program have a component of compulsory course work, tailored to the requirements of the students in the program. In addition to classroom courses, some laboratory courses are also included. Department elective courses These are optional courses that are taken by students in different programs depending on their field of interest. Many of them are also taken by students from other departments whose interests match with that of the course. Project courses Both the B.Sc. and the M.Sc. programs have research project courses in which, the students work with selected supervisors. Teaching and Courses

8 Research Opportunities The Department of Chemistry at IIT Kanpur is renowned as a premier destination for chemistry research. The department is now a home to a number of researchers working in frontline areas in various aspects of chemical sciences. There are about 34 faculty members with research interests spanning the domains of inorganic, organic and physical chemistry. The research activities in the department encompass a vast expanse of traditional as well as interdisciplinary fields as detailed below. Inorganic Chemistry The research interests of inorganic section span diverse areas that include coordination chemistry, bioinorganic chemistry, organometallic chemistry, catalysis, and supramolecular chemistry. The study of inorganic entities in biological systems is also a major topic of interest, which includes studies on heme centers in heme protein and topics related to medicinal inorganic chemistry. The creation of new chemical entities with interesting structures, magnetic and electrochemical properties for applications in catalysis and material chemistry is also being pursued in many laboratories. Organic Chemistry Research areas in organic chemistry include an eclectic mix of traditional and contemporary fields such as bioorganic chemistry, new reaction development, natural product synthesis, photochemistry, chemical biology, organic materials and catalysis. In addition to studying the chemistry of small molecules, the synthesis and application of carbohydrate and peptide based architectures and metal-organic frameworks for applications in medicine and material science are also being performed in a number of laboratories. Many laboratories are engaged in interdisciplinary research wherein chemical synthesis of new molecules is guided by their applications as modulators of biological function or as potential new catalysts and materials. Investigations of mechanistic basis of organic photoand thermal reactions and development of organic functional materials based on de novo approaches are actively pursued. Physical Chemistry Research areas in the domain of physical chemistry encompass computational and theoretical chemistry, reaction dynamics, spectroscopy, and materials chemistry. Specific areas include fundamental gas phase molecular dynamics, statistical mechanics, and the application of modern techniques like ultrafast pulse-shaping, molecular beams, single molecule spectroscopy and imaging, and f luorescence correlation and up-conversion to study challenging problems involving electronic structure and dynamics. Both experimental and theoretical research components are strongly represented, and many research programs amalgamate a variety of techniques to answer fundamental questions. Inter disciplinary Research Modern research problems are increasingly becoming multifaceted, and require research efforts that encompass more than one field of science. Our department has a number of laboratories involved in investigating such problems that lie on the interface of two disciplines, and incorporate research from synthetic chemistry, biological sciences, material sciences, medicinal chemistry, and drug discovery Research Opportunities

9 Faculty Profiles

10 Ganapathi Anantharaman ASSISTANT PROFESSOR Born in Chennai, Tamil Nadu, M. Sc., IIT Bombay, 1999; Ph. D., University of Goettingen, Germany, Joined as Lecturer, IIT Kanpur, 2004; Assistant Professor, IIT Kanpur, Coordination Polymers Built with Transition Metal Sulphates and Angular 2,5-bis (imidazol-1-yl)thiophene(thim 2): Synthesis, Structure and Photoluminescent Properties, Cryst. Eng. Commun., 16, 6203 (2014) Structural Diversity and Luminescent Properties of Coordination Polymers Based on Mixed Ligands, 2,5-Bis(Imidazol-1-yl) Thiophene(Thim 2) and Aromatic Multicarboxylates, Cryst. Eng. Commun., 16, 7914 (2014) A Hexameric Hexagonal Organotin Macrocyle. Supramolecular Entrapment of Iodide Anions with a Short Contact, Cryst. Growth. Des. 14, 3182 (2014) Backbone Thio-Functionalized Imidazol-2- ylidene Metal Complexes: Synthesis, Structure, Electronic Properties, and Catalytic Activity, Organometallics 32, 7006 (2013). Synthesis and Characterization of NHC- Stabilized Zinc Aryloxide and Zinc, Organometallics 26, 1089 (2007) N-alkylimidazolium Salts based Room Temperature Ionic Liquids: Synthesis and their Utility in Beckmann Rearrangement, Tet. Lett 48, 9059 (2007) Control of molecular topology and metal nuclearity in multimetallic assemblies: Designer metallosiloxanes derived from silanetriols, Chem. Eur. J. 10, 4106 (2004) Reactions of 2-Mercapto-benzoic Acid with Divalent Alkaline Earth Metal Ions: Synthesis, Spectral Studies, and Single- Crystal x-ray Structures of Calcium, Strontium, and Barium Complexes of 2,2'- Dithiobis(benzoic acid), Inorg. Chem. 40, 6870 (2001) Catalysis plays an important role in life cycle. The natural catalysts present in our system, not only involves in the chemical transformation, but they are also recycled. The heterogeneous catalysts are good for organic transformation, but high quantity of catalysts is used and it has poor selectivity. In contrast the homogeneous catalysts are very good but suffer poor recyclability. Thus there is a great amount of thrust given to develop the heterogenization of homogeneous catalysts and as a result new supported catalysts with well defined positions of supporting units are being developed. Thus this work involves three broad area of Inorganic chemistry, namely (i) c o o r d i n a t i o n p o l y m e r s ( i i ) Organometallics, and (ii) homoand/heterogeneous catalysis. Besides we want to study the materialistic aspects of the support and house the important materials inside the cavity. Therefore, in the first part, we are involved in developing the supports which is essential to (a) incorporate molecular catalysts (b) carryout reactions inside the channels and (c) the study of material applications in the area of sorption and luminescence. In this regard, we have chosen heterocyclic ring containing linkers, such as pyridine and thiophene, imidazolium ions to prepare coordination polymers with different metal ions. Compared to the other heterocyclic ring systems or other two electron donors, NHCs are one of the versatile ligands used in the molecular catalysts for the organic transformation (organometallic chemistry and catalysis). In the catalysts preparation, understanding the electronic property of NHCs are necessary. Therefore, in recent years, we have been also engaged in the synthesis and reactivity of NHCs/ modified NHCs, which are precursors for the linkers in the preparation of CPs, apart from understanding the electronic nature of NHCs. These expertises will be used later for the preparation of supported catalysts. Inorganic / Organometallic Chemistry

11 Raja Angamuthu ASSISTANT PROFESSOR Born in Karur, Tamilnadu, M. Sc.,, 2002; Ph. D., Leiden University, Leiden, The Netherlands, RA, Bharathidasan University, Tiruchirappalli, ; University of Illinois at Urbana-Champaign, Rubicon Post Doctoral Fellow (from The Netherlands Organisation for Scientific Research, NWO), Organo Ruthenium Nickel Dithiolates with Redox-Responsive Nickel Sites, Organometallics 2013, 32, A New Route to Azadithiolato Complexes, Eur. J. Inorg. Chem. 2011, Electrocatalytic CO Conversion to Oxalate 2 by a Copper Complex, Science 2010, 327, 313. A molecular cage of nickel(ii) and copper(i): a [{Ni(L) 2} 2(CuI) 6] cluster resembling the active site of nickel-containing enzymes, Chem. Comm. 2009, Reduction of protons assisted by a exanuclear nickel thiolate metallacrown: protonation and electrocatalytic dihydrogen evolution. Phys. Chem. Chem. Phys. 2009, 11, Hexanuclear [Ni6L 12] metallacrown framework consisting of NiS 4 square-planar and NiS 5 square-pyramidal building blocks. Dalton Trans. 2007, Laboratory of Inorganic Synthesis and Bio-Inspired Catalysis (LISBIC) walks along with nature to answer number of long standing questions. Our primary goals are to understand the structure and functions of organometallic active sites in enzymes s u c h a s C a r b o n M o n o x i d e Dehydrogenase (CODH), Acetyl- Coenzyme A Synthase (ACS), Acireductone Dioxygenase (ARD), Methyl-Coenzyme M Reductase (MCR), Methylenediurease (MDU) and on top of all, Hydrogenase (H2ase), in order to develop simple small molecular models as catalysts for industrially and environmentally important chemical transformations such as (1) reversible interconversion of carbon dioxide and carbon monoxide, (2) decomposition of the acetyl group into separate onecarbon units or catalysing acetate synthesis using one-carbon unit precursors (3) C-C bond cleavage, (4) methane generation or activation, (5) degradation of methyleneurea (slow release fertilizer), and most prominently, (6) reversible interconversion of dihydrogen into protons and electrons. SO 2 sequestration and activation is one of our branching projects where we are developing molecules with multiple nucleophilic centers to bind with SO 2. Carbon Monoxide Dehydrogenase (CODH) CO + H2O 2H + + CO 2 + 2e Methyl Coenzyme M Reductase (MCR) CH3 CoM + CoB SH CH4 + CoM S S CoB Hydrogenases (H ase) H2 H + H 2H + 2e Inorganic Synthesis and Bio Inspired Catalysis

12 Jitendra K. Bera PROFESSOR Born in Tamluk, West Bengal, M. Sc., Kalyani University, 1993; Ph. D., Indian Institute of Science, Bangalore, Purdue University, ; Texas A&M University, ; Assistant Professor, IIT Kanpur, ; Associate Professor, IIT Kanpur, ; Professor, IIT Kanpur, 2011 onwards; Fellow, Indian Academy of Sciences, 2013; Fellow, National Academy of Sciences, Amide-Functionalized Naphthyridines on RhII-RhII Platform: Effect of Steric, Hemilability and H-Bonding on Structural Diversity and Catalytic Activity of Dirhodium(II) Complexes, Chem. Eur. J. 20, (2014). A Highly Efficient Catalyst for Selective Oxidative Scission of Olefins to Aldehydes: Abnormal-NHC Ru(II) Complex in Oxidation Chemistry, J. Am. Chem. Soc., 136, (2014). Metal-Ligand Cooperation on a Diruthenium Platform: Selective Imine Formation via Acceptorless Dehydrogenative Coupling of Alcohols with Amines, Chem. Eur. J. 20, 6542 (2014) Bulky, Spherical and Fluorinated Anion BArF Induces 'On-Water' Activity of Silver Salt for the Hydration of Terminal Alkynes, Tetrahedron Lett. 2014, 55, Room Temperature C H Bond Activation on a [PdIPdI] Platform, Chem. Commun. 2013, 49, Cyclometalations on Imidazo[1,2 a][1,8]naphthyridine Framework, Organometallics 2013, 32, Reactions of Acids with Naphthyridine- Functionalized Ferrocenes: Protonation and Metal Extrusion, Inorg. Chem. 2013, 52, Understanding C H Bond Activation on a Diruthenium(I) Platform, Organometallics 2013, 32, 340. A Non-Innocent Cyclooctadiene (COD) in the Reaction of 'Ir(COD)(OAc)' Precursor with Imidazolium Salts, Organometallics 2013, 32, 192. Carbon Monoxide Induced Double Cyclometalation at the Iridium Centre, Organometallics 2012, 31, Bera group at IIT Kanpur studies organometallic catalysts for small molecule activation and organic transformations. Towards this effort, organometallic compounds based on bimetallic constructs (M-M) are developed and their catalytic utility in organic reactions is explored. Dicopper (I), diruthenium (I) and dipalladium(i) compounds are synthesized which show excellent catalytic activity for cycloaddition, carbene transfer and C-C coupling reactions, respectively. Carefully designed experiments reveal t h a t m e t a l - m e t a l co o p e ra t i o n influences substrate activation, guides stereoelectronic factors and promotes product elimination in the catalytic cycle. Lessons learnt from these studies are utilized to develop new-generation catalysts for conversion of cheap and abundant molecules to useful chemicals. Another key area of research that is being developed at Kanpur includes designed catalysts featuring metalligand (M L) cooperation. Carefully designed ligand scaffold which holds the metal ion and simultaneously offers proton-acceptor has been devised for bifunctional water activation. Using this principle, hydration, hydrolytic and oxidation catalysts that utilize water as a reagent is developed. The metal-ligand cooperation strategy is a simple and effective paradigm in small-moleculeactivation chemistry. Importantly, it inv0lves bifunctional substrate activation, and not necessarily oxidative addition/reductive elimination sequence, thus offering prospect for catalysts based on 3d metals. We are presently developing catalysts that employ hydroxy / hydroxide and amine / amide functionality for activation of alcohol and hydrogen respectively. Further, we seek to understand fundamental processes involved in organometallic reactions. Activation of C-H bond has remained a favorite topic in our research. A host of experimental techniques including X-ray, NMR, GC-MS, kinetic studies, isotope labeling experiments are routinely carried out for compound characterization, and for studying reaction mechanism. Computational tools are often exploited to support proposed pathway. Through such unifying approaches, Bera group seeks to gain clear mechanistic understanding of chemical processes. Recently, we have initiated a green chemistry program to address energy, environmental and sustainability aspects of chemical synthesis. Inorganic / Organometallic Chemistry

13 Parimal K. Bharadwaj PROFESSOR Born in Purulia, West Bengal, M. Sc., IIT Kharagpur, 1974; Ph. D., IIT Kharagpur, UNESCO Fellow, Tokyo Institute of Technology, ; postdocs: Rutgers University, ; University of California at Davis, ; Assistant Prof., ; Associate Prof., ; Professor, IIT Kanpur, 1995-present; Visiting Prof., University of Saarland, Germany, 1998; POSTECH, S. Korea, ; Fellow, Indian Academy of Sciences, 1998; Fellow, Indian National Science Academy, 2008; Poonam and Prabhu Goel Chair, 2011-; J. C. Bose National Fellow, 2011; Distinguished Alumnus, IIT Kharagpur, 2013; Fellow of the Royal Society of Chemistry, A Chemosensor Built with Rhodamine Derivatives Appended to an Aromatic via 1,2,3-Triazoles: Dual Detection of Aluminium and Fluoride/ Acetate anions, Inorg. Chem., 52, 1161 (2013). High Proton Conductivity by a Metal- Organic Framework Incorporating Zn8O Clusters with Aligned Imidazolium Groups Decorating the Channels, J. Am. Chem. Soc., 134, (2012). Direct Crystallographic Observation of Catalytic Reactions inside the Pores of a Flexible Coordination Polymer, Chem. Eur. J., 18, 6866 (2012). Effect of Bulkiness on Reversible Substituition Reactions at Mn(II) Center with Concominant Movement of the Lattice DMF: Observation Through Single-Crystal to Single-Crystal Fashion, Chem. Eur. J., 16, 5070 (2010). A Porous Coordination Polymer Exhibiting Reversible Single-Crystal to Single-Crystal Substitution Reactions at Mn(II) Center by Nitrile Guest Molecules, J. Am. Chem. Soc., 131, (2009). A Cryptand Based Chemodosimetric Probe for Naked Eye Detection of Mercury(II) Ion in Aqueous Medium and Its Application in Live Cell Imaging, Chem. Commun (2009) Translocation of Copper Within the Cavity of Cryptands: Reversible Fluorescence Signaling, Chem. Commun (2008) The principal thrust of present research activities has been in the area of supramolecular chemistry of cryptands and coordination polymers for various applications (i) Cryptand: Made a new synthetic protocol for multigram synthesis of cryptands adopted by others. Major contributions include transition metal induced fluorescence enhancement. Transition metal ions that are known as effective quenchers, can give large enhancement with cryptand based systems. Such systems are useful as sensors for biological/ environmental applications and as logic gates for molecular information processing. Another important research is based on cryptand based new generation of amphiphiles for stable Langmuir- Blodgett films and vesicular aggregates. Translocation of a metal ion inside the cavity as well as inside to outside of the cavity in a reversible manner has been achieved. Presently, we are engaged in single- as well as multi- step FRET and use of cryptands as platforms for attachment of donors and acceptors for charge separation. Besides, new generation of cryptands for exocyclic coordination are also being pursued. (ii) Coordination Polymers: Research activity in this emerging area of chemistry involves synthesis of coordination polymers and use them to store gases for mobile applications. In addition various other applications such as heterogeneous catalysis, separation of geometrical isomers, magnetism, proton conductance and so on are being investigated. In a major thrust, single-crystal to single-crystal (SC-SC) transformations of coordination polymers for various applications are being probed. Inorganic and Supramolecular Chemistry

14 Amalendu Chandra PROFESSOR Born in Burdwan, West Bengal, India, M. Sc., University of Burdwan, 1986; Ph.D. Indian Institute of Science, Bangalore, Postdoctoral Fellow, University of British Columbia, ; Assistant Professor, ; Associate Professor, ; Professor, IIT Kanpur, 2001-present; Sajani Kumar Roy Memorial Chair Professor, IIT Kanpur, ; Shanti Swarup Bhatnagar Prize, CSIR, 2007; Fellow, Indian Academy of Sciences, 2006; Fellow, Indian National Science Academy, 2013; J. C. Bose National Fellow, Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles, J. Phys. Chem. A 112, 5104 (2008) Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen Bonded Networks via Population Correlation Functions, Phys. Rev. Lett. 99, (2007). Pressure effects on the dynamics and hydrogen bond properties of aqueous electrolyte solutions: The role of ion screening, J. Phys. Chem. B, 106, 6779 (2002) Dynamical behavior of anion-water and water-water hydrogen bonds in aqueous electrolyte solutions: A molecular dynamics study, J. Phys. Chem. B, 107, 3899 (2001) Molecular dynamics simulations of aqueous NaCl and KCl solutions: Effects of ion concentration on the single particle, pair and collective dynamical properties of ions and water molecules, J. Chem. Phys. 115, 3732 (2001). Effects of ion atmosphere on hydrogen-bond dynamics in aqueous electrolyte solutions, Phys. Rev. Lett. 85, 768, (2000). Our research interests include studies of equilibrium and dynamical behaviour of complex molecular liquids and ionic solutions in bulk, at interfaces and in confined environments and also of molecular clusters based on theoretical and computational methods. We have been working on (i) Structure and dynamics of hydrogen bonds and their relations to vibrational spectral diffusion in associated liquids, (ii) Molecular and collective dynamics and dielectric decrement of electrolyte solutions at high ion concentrations, (iii) Structure, dynamics and polarity of molecular liquids at solid-liquid and liquid-vapour interfaces and in confined environment, (iv) Behaviour of molecular solutions under extreme conditions, (v) Hydration and translocation of protonic defects in aqueous systems and (vi) Electron localization in molecular liquids and clusters. Our work includes both development of theories based on modern statistical mechanical methods as well as applications of state-of-the-art simulation techniques. Studies of hydrogen bond dynamics in associated liquids constitute a major area of our research in recent years. We showed how the presence of ions affects the structure and dynamics of hydrogen bonds in aqueous systems. Very recently, we have gone beyond the use of pair potentials and has used the technique of Car-Parrinello molecular dynamics to study the relaxation of hydrogen bonds and associated vibrational spectral diffusion in aqueous and other associated liquids from first principles without using any pair potentials. We have established the connections of observed spectral diffusion to underlying molecular dynamics of water molecules from first principles calculations. Statistical Mechanics/Theoretical Chemistry

15 Manabendra Chandra ASSISTANT PROFESSOR Born in Burdwan, West Bengal, India, Masters: The University of Burdwan, 2003; Ph. D., Indian Institute of Science, Postdoctoral Fellow, Florida State University and National High Magnetic Field Laboratory, ; Assistant Professor, IIT Kanpur, Optimization of nonlinear optical localization using electromagnetic surface fields (NOLES) imaging, J. Chem. Phys., 138, (2013) Probing the Structure-Property Interplay of Plasmonic Nanoparticle Transducers using Femtosecond Laser Spectroscopy, J. Phys. Chem. Lett., 4, 1109 (2013). Nanoparticle surface electromagnetic fields studied by single particle nonlinear optical spectroscopy, Phys. Chem. Chem. Phys., 15, 4177 (2013). Magnetic Dipolar Interactions in Solid Gold Nanosphere Dimers, J. Am. Chem. Soc., 134, 4477 (2012). Three-Dimensional Interfacial Structure Determination of Hollow Gold Nanosphere Aggregates, J. Phys. Chem. Lett., 2, 2946 (2011). Two-Photon Rayleigh Scattering from Isolated and Aggregated Hollow Gold Nanospheres, J. Phys. Chem. C, 114, (2010). Controlled Plasmon Resonance Properties of Hollow Gold Nanosphere Aggregates, J. Am. Chem. Soc., 132, (2010). Small-particle limit in the Second Harmonic Generation from Noble Metal Nanoparticles, Chem. Phys., 358, 203 (2009) We are applying spectroscopic techniques to solve problems in nanoscience. One of our main focus areas is the study of localized plasmons o f m e t a l l i c a n d m e t a l - b a s e d nanoparticles and nanostructures. The optical properties of these structures are quite fascinating, and include a strong effect of geometry on the optical resonant properties, size dependent effects controlling light absorption and scattering, and plasmon-plasmon interactions, as observed in reduced symmetry nanoparticles and finite nanoparticle aggregates. These latter systems are of particular interest, giving rise to a rich variety of coupledoscillator behavior such as Fano resonances, electromagnetically induced transparency (EIT), sub- and superradiance, and many other interesting phenomena. Although these phenomena are of fundamental interest yet they have the potential to impact applied areas e.g., solar-energy conversion, advanced imaging techniques, forensic science, etc. The excitation of a nanoparticle surface plasmon gives rise to absorption and scattering, and also creates a strong local electromagnetic field around the metal nanoparticle surface.ensemble extinction spectroscopy measures the sum of both absorption and scattering and averages over all nanoparticle sizes and shapes present within the detection volume. To eliminate inhomogeneous broadening of the surface plasmon resonance due to distributions in particle size, shape, and environment, as our main tool, we are using singleparticle spectroscopy and imaging techniques to understand the radiative and nonradiative properties of individual plasmonic nanoparticles and their finite assemblies. Single particle spectroscopy, especially when correlated with structural imaging using electron microscopy, provides the ultimate resolution and has enabled major breakthroughs in materials chemistry and physics because heterogeneous distributions of nanoparticle shape, size, and orientation or interfacial nanoscale structure can be measured directly.the goal is to determine the plasmonic properties of anisotropic nanostructures that are used as sensors or biological probes and for comparison to more complex nanoparticle assemblies. 1 2 An example of structure-specific optical property of finite assembly of plasmonic nanoparticles:the figure above shows SEM images of two Au nanoparticle dimers and their dark-field scattering spectra. The same nanostructures are identified in the electron and optical microscopes using patterned substrates with identification marks. Single Molecule Spectroscopy

16 Vadapalli Chandrasekhar PROFESSOR Born in Kolkata, M. Sc., Osmania University, 1977; Ph. D., Indian Institute of Science, University of Massachusetts, Amherst, U. S. A., ; Indian Petrochemicals Corporation Limited, Vadodara, ; IIT Kanpur, 1987-present; Alexander von Humboldt Fellow, University of Göttingen, Germany, ; Wilhelm-Bessel Fellow, University of Göttingen, Germany, 2004; Tata Institute of Fundamental Research, Centre for Interdisciplinary Sciences, Hyderabad, ; Director, National Institute of Science Education and Research, Bhubaneswar, Pentanuclear Heterometallic {Ni Ln } 2 3 (Ln = Gd, Dy, Tb, Ho) Assemblies. Single- Molecule Magnet Behavior and Multistep Relaxation in the Dysprosium Derivative, Inorg. Chem., 52, (2013). Stabilizing the [RSn(µ 2-O)SnR] Motif through Intramolecular N -> Sn Coordination. Synthesis and Characterization of [(RSn) 2 (µ 2-O)(µ 2-O FcCOO) 2)(η-FcCOO) 2)] THF and {(RSn) 2(µ 2-O)[(t-BuO) 2PO 2] 2Cl 2} THF 2H2O (R=2-(Phenylazo)phenyl), Organometallics, 32, 3419, (2013). Molecular indium(iii) phosphonates possessing ring and cage structures. synthesis and structural characterization of [In 2(t -BuPO3H) 4(phen) 2Cl 2] and [In 3(C5H9PO 3) 2(C5H9PO3H) 4(phen) 3] NO 3 3.5H2O, Inorg. Chem., 52, (2013). Molecular transition-metal phosphonates, Dalton Trans (2011) Phosphorus-Supported Ligands for the Assembly of Multimetal Architectures, Acc. Chem. Res. 42, 1047 (2009) We work in the area of main-group organometallic chemistry, polynuclear metal complexes, inorganic rings, cages and polymers and in molecular materials. The common thread that connects all of these themes is synthesis and structure. Inorganic rings and polymers provide an interesting platform for a synthetic inorganic chemist. Some of the inorganic rings can be converted to the corresponding high polymers. Alternately, inorganic rings can be stitched as pendants on organic polymer platforms. Both of these approaches are of interest to us and we widely investigate them particularly with respect to systems containing P-N motifs. Another aspect of interest is to use the inorganic rings and cages such as cyclophosphazenes or stannoxanes as scaffolds for building functional molecules. We have considerable interest in this field as it provides access to many novel assemblies possessing interesting electro- or photochemical properties. Also, such approaches are useful for preparing new hybrid nanomaterials that are catalytically active. We are also interested in using inorganic motifs to support new multi-site coordinating ligands using which polynuclear complexes can be built. The interest in such systems emanates from their structure as well as properties. For example, the phosphonate family of ligands represented by [RPO ] 2-3 afford, layered metal phosphonates. However, we have pioneered an ancillary ligand approach that allows molecular assemblies whose nuclearity can be modulated considerably. Our interest in this is to be able to make new molecular materials such as singlemolecule magnets (SMMs) as well as systems that are catalytically active. Our interest in main-group organometallic chemistry is to understand the M-C bond reactivity in these systems and using their lability to construct complex architectures. Our research programs are driven by fundamental questions whose solutions can also lead to emerging applications. Inorganic/Organometallic Chemistry

17 Dattatraya H. Dethe ASSOCIATE PROFESSOR Born in Pune, Maharashtra, M. Sc., University of Pune, 1999; Ph. D., Indian Institute of Science, Bangalore, ICES, A-STAR, Singapore, Research Fellow, ; Albany Molecular Research Inc., Singapore, Senior Research Scientist, ; Scientist E 1, National Chemical Laboratory, Pune, ; Assistant Professor, IIT Kanpur, , Associate Professor, ddethe@iitk.ac.in, Remarkable switch of regioselectivity in Diels-Alder reaction: Divergent total synthesis of borreverine, caulindoles and flinderoles, Org. Lett., 16, 2764 (2014). Biomimetic total syntheses of borreverine and flinderole alkaloids, J. Org. Chem., 78, (2013). FeCl3 mediated intramolecular olefin-cation cyclization of cinnamates for the synthesis of highly substituted indenes, Chem. Comm., 49, 8051 (2013). Cu(OTf)2 catalysed [6+2] cycloaddition reaction for the synthesis of highly substituted pyrrolo[1,2-a]indoles: rapid construction of yuremamine core, Chem. Comm., 49, 3260 (2013). FeCl3 Catalyzed Prins-Type Cyclization for the Synthesis of Highly Substituted Indenes: Application to the Total Synthesis of (±)- Jungianol and epi-jungianol, Org. Lett., 15, 429 (2013). Asymmetric first total syntheses and assignment of absolute configuration of oxazinin-5, oxazinin-6 and preoxazinin-7, Org. Biomol. Chem., 9, 7990 (2011). Biomimetic total syntheses of flinderoles B and C, J. Am. Chem. Soc., 133, 2864 (2011). The total synthesis of natural products (usually biologically active) or organic compounds having theoretical interests in chemistry or biology is still as healthy and vigorous as ever. The journey of total synthesis was started in early nineteenth century. In the year 1828 Friedrich Wohler did the first total synthesis of urea, which can be considered as the birth of total synthesis. Now, in 21st century for the determination of structure and architecture of a molecule so many powerful techniques are established. These tools allow the chemists to think for the synthesis of some highly complex molecules which cannot be even imagined in the earlier era of organic synthesis. The research of our group is mainly focused on the development of new synthetic methods and strategies, and their application in the total synthesis of natural products and biologically important compounds. A major thrust of our current research is the design and invention of new annulation strategies for the synthesis of carbocyclic and heterocyclic systems. Our research program is focused on the development of new reagents and methods for organic synthesis, with an emphasis on asymmetric catalysis. The achievement of our objectives requires an understanding of stereoselective synthesis, physical organic chemistry, and metalbased reactivity. Organic Chemistry / Total Synthesis

18 Shridhar R. Gadre PROFESSOR Born in Akola, India, M. Sc., The University of Pune, 1972; Ph. D., Indian Institute of Technology Kanpur, Postdoctoral Research, UNC, Chapel Hill and University of Houston, ; Lecturer and Professor, University of Pune, ; Professor, IIT Kanpur, Fellow, Indian Academy of Sciences, Bangalore, 1992; Fellow, Indian National Science Academy, New Delhi, 1996; Shanti Swarup Bhatnagar Award in Chemical Sciences, 1993; J. C. Bose National Fellow, Facilitating Minima Search for Large Water Clusters at MP2 Level via Molecular Tailoring, J. Phys. Chem. Lett. 3, 2253 (2012). Signatures of molecular recognition from the topography of electrostatic potential, J. Chem. Sci. 121, 815 (2009). Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies, J. Chem. Phys. 125, (2006). Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach, J. Comput. Chem. 24, 484 (2003). Novel electrostatic approach to substituent constants: doubly substituted benzenes, J. Am. Chem. Soc. 120, 7049 (1998). Molecular tailoring approach for simulation of electrostatic properties, J. Phys. Chem. 98, 9165 (1994). Molecular electrostatic potentials: a topographical study, J. Chem. Phys. 96, 5253 (1992). Some novel characteristics of atomic information entropies, Phys. Rev. A32, 2602 (1985). The group of Professor Gadre is actively engaged in research in Quantum Chemistry. The research areas are as follows (with those of active current interest are highlighted): Electron density in momentum space Information Entropy in Quantum Chemistry Rigorous inequalities in Quantum Chemistry Molecular Electrostatic Potential (MESP) and its Applications to Chemistry Development of Parallel ab initio Codes Molecular Clusters The use of the scalar field of molecular electrostatic potential (MESP) offers understanding of molecular reactivity and binding patterns for weak intermolecular interactions. Some basic t h e o r e m s o n t o p o g r a p h i c a l characteristics of MESP were proven in the group. This was followed by application of MESP and its critical points (CP) to a variety of chemical phenomena such as π facial selectivity, Hammett constants, Markovnikov's reaction, Clar's theory of aromatic sextets etc. Recently, MESP CPs have been employed for defining molecular recognition and lone pairs. Further, the lock-and-key features of MESP have been used for building up of large molecular clusters. Development of parallel computing programs in quantum chemistry has been a long term interest of the group. The group has had long association with the Centre for Development of Advanced Computing (C-DAC) Pune, The latest software development includes Mo l e c u l a r t a i l o r i n g approach (MTA) for ab initio treatment of large molecules at high level of theory, which is difficult to carry out by employing standard packages. The current version of MTA enables electronic energy estimation, geometry optimization, evaluation of energy gradients and Hessian etc. A recent development includes a Molecular Cluster Builder for generating structures of large clusters from smaller ones by adding a monomer. A related parallel package for many body interaction energy analysis of molecular clusters (MBAC) allows systematic analysis of clusters. Earlier efforts include development of parallel quantum chemistry codes INDMOL, INDPROP and electrostatics based model (EPIC) to study weak intermolecular interactions. Members of the group with computer science background have developed excellent visualization softwares (UNIVIS) and MeTA Studio. MeTA Studio also facilitates fragmentation of molecules needed for running MTA jobs. Dodecahedron Edge-sharing pentagonal prisms Figure: MTA optimized geometries of (H O) Physical Chemistry / Chemical Physics

19 Namdeo S. Gajbhiye PROFESSOR Born in Nagpur, Maharashtra, M. Sc., Nagpur University, 1975; Ph. D., IISc Bangalore, Assistant Professor, IIT Kanpur, ; Associate Professor, IIT Kanpur, ; Professor, IIT Kanpur 1999-, DAAD Fellow (German Academy of Science), 1996; Fellow, World Innovation foundation, U. K., Fellow, National Academy of Science, Allahabad, Structural transformation and enhancement in magnetic properties of single-phase Bi1 xprxfeo3 nanoparticles, J. Appl. Phys. 113, (2013). Oxygen induced ferromagnetism in Crdoped TiO 2 nanorods, J. Magn. Magn. Mater. 330, 21 (2013). Synthesis and Characterization of Selfassembled Nanofiber-bundles of V2O5: Their Electrochemical and Field Emission Properties, Nanoscale 4, 645 (2012). Magnetic-nanoparticles-doped Carbogenic Nanocomposite: an Effective Magnetic Resonance/ Fluorescence Multimodel Imaging Probe, Small 8, 1099 (2012). Synthesis and Characterization of Singlecrystalline α-moo3 Nanofibers for enhanced Li-ion Intercalation, Cryst. Eng. Comm. 13, 927 (2011). Investigation of γ -Fe4N-GaN Nanocomposites: Structural & Magnetic Charact., Mössbauer Spectroscopy & Ab Initio Calculations, J. Phys. Chem. C, 114, (2010). Tuning of Single to Multi-domain Behavior of Monodispersed Ferromagnetic Cobalt Nanoparticles, Chem. Phys. Lett. 466, 181 (2008). Electronic and magnetic properties of ligand-free FePt nanoparticles, Adv. Mater. 17, 574 (2005). Magnetic Properties of ε-fe N-GaN Core- 3 Shell Nanowires, Nanotechnology, 16, 2012 (2005). Research in the Gajbhiye group combines the use of synthetic, spectroscopic, magnetic, dielectric, and electrochemical experiments to advance t h e d e v e l o p m e n t o f n e w multifunctional inorganic nanomaterials for spintronics, storage & memory devices, catalysis, contrast agents for MRI and Flouroscence imaging and energy conversion technologies. This research has components of inorganic, physical and materials chemistry cutting across all the interdisciplinary areas. Nanoscience is the science of manipulating and controlling things on a small length scale of the materials; a scale of the order of size of the atoms and molecules. The technology behind the applications of materials in our lives is the nanotechnology. At present, nanotechnology is recognized in all fields of science and engineering. Our research emphasizes application of a diverse array of complementary physical techniques to probe the electronic structures and physical properties of the new materials that we develop. Core experiments include X-ray diffraction, Fourier transform infrared, photoluminescence, Raman, X-ray p h o t o e l e c t r o n, M ö s s b a u e r spectroscopy, Electron paramagnetic resonance, and SQUID magnetometry, all over broad temperature ranges. Cyclic voltammetry and potentiometry are also used for the electrochemical lithium ion intercalation / deintercalation characterization. Our group has a broad interest in areas: Self-assembly of monodispersed metal nanoparticles: Co, Fe, Ni, Ag, Co-Pt, FePt, and composites. Electronic and magnetic properties of nanostructured transition metal nitrides, oxides [Garnets, Spinel and Hexagonal Ferrites]. In depth study of defect chemistry in variety of morphologies of nanostructured CuO and TiO 2 controls structure-property relations used for diluted magnetic semiconductor applications. Original pure nanoparticles densely packed 2D arrangements of FePt nanoparticles. N. S. Gajbhiye et. al. Adv. Mater., 17, 574 (2005). Solid State Chemistry

20 Manas K. Ghorai PROFESSOR Born in Midnapore, West Bengal, India, M. Sc., Indian Institute of Technology Kharagpur, 1991; Ph. D., National Chemical Laboratory, Pune (University of Pune), Post-doctoral research associate,wuerzburg University, Germany, ; Alexander von Humboldt fellow, University GH Siegen, Germany, ; Postdoctoral research associate, Massachusetts Institute of Technology, USA, ; Assistant Professor, IIT Kanpur, ; Associate Professor, IIT Kanpur, ; Professor, IIT Kanpur A Route to Highly Functionalized β- Enaminoesters via a Domino-Ring Opening- Cyclization-Decarboxylative Tautomerization Sequence of Donor- Acceptor Cyclopropanes with Substituted Malononitriles, Org. Lett., 16, 2204 (2014). Synthesis of 3,5-Disubstituted Cyclohex-2- en-1-one via a Five-Step Domino Reaction Catalyzed bysecondary Amines: Formation of (E)-α,β-Unsaturated Methyl Ketones, Asian J. Org. Chem., 2, 1026 (2013). An efficient synthetic route to carbocyclic enaminonitriles via Lewis acid catalysed domino-ring-opening cyclisation (DROC) of donor acceptor cyclopropanes with malononitrile, Chem. Commun., 49, 8205 (2013). Memory of Chirality (MOC) Concept in Imino-Aldol Reaction: Enantioselective Synthesis of α,β-diamino Esters and Aziridines, J. Org. Chem., 78, 2311 (2013). A Synthetic Route to Chiral Indolines via Ring Opening/C N Cyclization of Activated 2-Haloaryl-aziridines, J. Org. Chem., 78, 3867 (2013). Domino Imino-Aldol-Aza-Michael Reaction: One-Pot Diastereo- and Enantioselective Synthesis of Piperidines, J. Org. Chem., 75, 7061 (2010). Lewis Acid-Mediated Unprecedented Ring- Opening Rearrangement of 2-Aryl-Ntosylazetidinesto Enantiopure (E)- Allylamines, Org. Lett., 9, 5441 (2007). Prof. Ghorai's research interests lie in the area of i) synthetic and mechanistic investigation of small ring azaheterocycles, ii) enolate and dianion chemistry, and iii) asymmetric synthesis including natural products and drugs employing the concept of either memory of chirality, chiral pool or organocatalysis. My group has demonstrated the MOC concept in imino-aldol reactions for the first time. We have been exploring MOC concept in a number of important chemical transformations e.g. aldol reaction, Michael reaction and many other domino processes. We have established that the Lewis acid catalyzed nucleophilic ring-opening of 2-aryl-N-tosyl-aziridines or azetidines does proceed through an SN2-type pathway instead of a stable 1,3- or 1,4- dipolar intermediate, respectively, as invoked earlier in the literature. We further demonstrated that nonnucleophilic quaternary ammonium salts could be employed in controlling the racemization process and it could be possible to obtain the ring opening products from aziridines and azetidines with an external nucleophile in the presence of a non-nucleophilic Lewis acid with enhanced diastereo- and enantioselectivity. This finding enabled us to design and develop new innovative and creative synthetic routes towards various nonracemic bio- and pharmacologically active acyclic and cyclic compounds of contemporary interest. Very recently, we h ave s u cce s s f u l ly a p p l i e d t h e methodology for donor-acceptor (DA) cyclopropanes for the stereoselective synthesis of a number of carbacycles. We have developed many new domino reactions e. g. domino-imino-aldol-aza- Michael, domino-aldol-michael, domino-michael-michael via enolate anion and dianion chemistry. We have introduced a new concept, domino ring opening cyclization (DROC) for the stereoselective formation of carbacycles and aza/oxa- heterocycles employing activated aziridines, azetidines and DAc y c l o p r o p a n e s w i t h s u i t a b l e nucleophiles. Our research group has efficaciously employed metal- and organocatalysts in the field of domino reactions as well. Overall our research activities have provided new directions to organic synthesis in general and asymmetric synthesis in particular. Organic Chemistry / Asymmetric Synthesis